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Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design
The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecu...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer Netherlands
2011
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3268986/ https://www.ncbi.nlm.nih.gov/pubmed/22160503 http://dx.doi.org/10.1007/s10822-011-9504-3 |